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Benzene, 1-fluoro-4-(1-isothiocyanatoethyl)-

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Name

Benzene, 1-fluoro-4-(1-isothiocyanatoethyl)-

EINECS -0
CAS No. 182565-27-1 Density 1.1 g/cm3
PSA 44.45000 LogP 2.98950
Solubility N/A Melting Point N/A
Formula C9H8FNS Boiling Point 248.4 °C at 760 mmHg
Molecular Weight 181.234 Flash Point 104 °C
Transport Information 2810 Appearance colorless liquid
Safety 26-36/37/39 Risk Codes 20/21/22-36/37/38
Molecular Structure Molecular Structure of 182565-27-1 (4-FLUORO-ALPHA-METHYLBENZYL ISOTHIOCYANATE) Hazard Symbols CorrosiveC,ToxicT
Synonyms

1-(4-Fluorophenyl)ethylisothiocyanate;

Article Data 3

Benzene, 1-fluoro-4-(1-isothiocyanatoethyl)- Specification

This chemical is called Benzene, 1-fluoro-4-(1-isothiocyanatoethyl)-, and its systematic name is 1-fluoro-4-(1-isothiocyanatoethyl)benzene. With the molecular formula of C9H8FNS, its molecular weight is 181.23. The CAS registry number of this chemical is 181.23. In addition, this chemical should be sealed in the cool and dry place, away from oxides, water or alcohol.

Other characteristics of the Benzene, 1-fluoro-4-(1-isothiocyanatoethyl)- can be summarised as followings: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 231.48; (6)ACD/BCF (pH 7.4): 231.48; (7)ACD/KOC (pH 5.5): 1714.44; (8)ACD/KOC (pH 7.4): 1714.44; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 51.53 cm3; (15)Molar Volume: 164.2 cm3; (16)Polarizability: 20.43×10-24cm3; (17)Surface Tension: 31.1 dyne/cm; (18)Density: 1.1 g/cm3; (19)Flash Point: 104 °C; (20)Enthalpy of Vaporization: 46.59 kJ/mol; (21)Boiling Point: 248.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0383 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
1.SMILES: Fc1ccc(cc1)C(/N=C=S)C
2.InChI: InChI=1/C9H8FNS/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3
3.InChIKey: JXMBAXGHCKMDES-UHFFFAOYAF

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